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• W3101454495 abstract "An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the number of configurations with increasing electron number N. There are different routes one may follow. One is to characterize a many-electron wavefunction by a vector in Liouville space with a cumulant metric rather than in Hilbert space. This removes the EW problem. Another is to model the solid by an {it impurity} or {it fragment} embedded in a {it bath} which is treated at a much lower level than the former. This is the case in Density Matrix Embedding Theory (DMET) or Density Embedding Theory (DET). The latter are closely related to a Schmidt decomposition of a system and to the determination of the associated entanglement. We show here the connection between the two approaches. It turns out that the DMET (or DET) has an identical active space as a previously used Local Ansatz, based on a projection and partitioning approach. Yet, the EW problem is resolved differently in the two cases. By studying a $H_{10}$ ring these differences are analyzed with the help of the method of increments." @default.
• W3101454495 created "2020-11-23" @default.
• W3101454495 creator A5027573012 @default.
• W3101454495 creator A5069172628 @default.
• W3101454495 date "2017-05-18" @default.
• W3101454495 modified "2023-09-24" @default.
• W3101454495 title "Dealing with the exponential wall in electronic structure calculations" @default.
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• W3101454495 doi "https://doi.org/10.1063/1.4983207" @default.
• W3101454495 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28527432" @default.
• W3101454495 hasPublicationYear "2017" @default.
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